N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 372807
• 分子式: C20H20ClFN2O
• 平均质量: 358.8370032
• 单一同位素质量: 358.12481917
• SMILES: C(=O)(N(Cc1c(F)cccc1Cl)C1CC1)c1cc2c(nc1)CCCC2
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C20H20ClFN2O/c21-17-5-3-6-18(22)16(17)12-24(15-8-9-15)20(25)14-10-13-4-1-2-7-19(13)23-11-14/h3,5-6,10-11,15H,1-2,4,7-9,12H2
• InChIKey: RIYFOQYCGQQGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2740364
• LogD (pH = 7.4): 4.3159566
• Log P: 4.31652
• 摩尔折射率: 96.6763 cm^3
• 极化性: 36.52831 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.63
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4